2-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 781234
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C(C)C)cnn(c1=O)C
• Canonical SMILES: O=C(C(C)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)15(21)16-5-4-13-10-19(6-7-22-13)12-8-14(20)18(3)17-9-12/h8-9,11,13H,4-7,10H2,1-3H3,(H,16,21)
• InChIKey: LFYRQQZHCBKIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.573912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2310634
• LogD (pH = 7.4): -0.23106232
• Log P: -0.23106231
• 摩尔折射率: 84.7569 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5